3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium

C25H56N2O3S — CID 91634022

IUPAC3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium
SMILESCC(C)N(CCCS(=O)(=O)[O-])C(C)C.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C9H21NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2)10(9(3)4)6-5-7-14(11,12)13/h5-16H2,1-4H3;8-9H,5-7H2,1-4H3,(H,11,12,13)/q+1;/p-1
InChIKeyGBKZHIUUNZPTSR-UHFFFAOYSA-M
MW464.80 g/mol
LogP6.04
Rot. Bonds18

About 3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium

3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium (PubChem CID 91634022) has the molecular formula C25H56N2O3S and a molecular weight of 464.80 g/mol. Its IUPAC name is 3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium
PubChem CID91634022
Molecular FormulaC25H56N2O3S
Molecular Weight464.80 g/mol
Exact Mass464.40
IUPAC Name3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium
SMILESCC(C)N(CCCS(=O)(=O)[O-])C(C)C.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C9H21NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2)10(9(3)4)6-5-7-14(11,12)13/h5-16H2,1-4H3;8-9H,5-7H2,1-4H3,(H,11,12,13)/q+1;/p-1
InChIKeyGBKZHIUUNZPTSR-UHFFFAOYSA-M
XLogP6.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.80
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
4-chlorobutane-1-sulfonate;tetrabutylazanium
CID 86654806
4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
hydrogen sulfate;tetrabutylazanium
CID 520578
N,N-di(propan-2-yl)heptadecan-1-amine
CID 138744995
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver decane-1-sulfonate
CID 18615614
silver pentadecane-1-sulfonate
CID 102573896
cesium hexane-1-sulfonate
CID 141317548
dodecane-1-sulfonate;tetraethylazanium
CID 88607705
lithium butane-1-sulfonate
CID 23684871

Frequently Asked Questions

What is the IUPAC name of 3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium?
The IUPAC name of 3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium (CID 91634022) is 3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium.
What is the SMILES notation for 3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium?
The canonical SMILES for 3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium is CC(C)N(CCCS(=O)(=O)[O-])C(C)C.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium?
The InChIKey is GBKZHIUUNZPTSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C9H21NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2)10(9(3)4)6-5-7-14(11,12)13/h5-16H2,1-4H3;8-9H,5-7H2,1-4H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of 3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium?
3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium has a molecular weight of 464.80 g/mol, XLogP of 6.04, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium is sourced from PubChem (CID 91634022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).